3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 713605
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: n1n(cc(c1)Cl)CCNC(=O)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c18-13-10-20-22(11-13)8-7-19-17(23)21-14-3-5-15(6-4-14)25-12-16-2-1-9-24-16/h3-6,10-11,16H,1-2,7-9,12H2,(H2,19,21,23)
• InChIKey: BOAUPHSEBBPZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[2-(4-chloropyrazol-1-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Log P: 2.19563
• Molar Refractivity: 107.0095 cm^3
• Polarizability: 36.397423 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.196911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1956155
• LogD (pH = 7.4): 2.1956298

供应商提供(Chembridge)

• Log P: 1.79
• LOG S: -3.39
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2